(4-methoxycarbonylphenyl) 4-[(4-pyrrolidin-1-ylphenyl)diazenyl]benzoate

C25H23N3O4 — CID 145155722

IUPAC(4-methoxycarbonylphenyl) 4-[(4-pyrrolidin-1-ylphenyl)diazenyl]benzoate
SMILESCOC(=O)c1ccc(OC(=O)c2ccc(/N=N/c3ccc(N4CCCC4)cc3)cc2)cc1
InChIInChI=1S/C25H23N3O4/c1-31-24(29)18-6-14-23(15-7-18)32-25(30)19-4-8-20(9-5-19)26-27-21-10-12-22(13-11-21)28-16-2-3-17-28/h4-15H,2-3,16-17H2,1H3/b27-26+
InChIKeyVBTVSROUSLQCST-CYYJNZCTSA-N
MW429.48 g/mol
LogP5.71
Rot. Bonds6

About (4-methoxycarbonylphenyl) 4-[(4-pyrrolidin-1-ylphenyl)diazenyl]benzoate

(4-methoxycarbonylphenyl) 4-[(4-pyrrolidin-1-ylphenyl)diazenyl]benzoate (PubChem CID 145155722) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 4-[(4-pyrrolidin-1-ylphenyl)diazenyl]benzoate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 4-[(4-pyrrolidin-1-ylphenyl)diazenyl]benzoate
PubChem CID145155722
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name(4-methoxycarbonylphenyl) 4-[(4-pyrrolidin-1-ylphenyl)diazenyl]benzoate
SMILESCOC(=O)c1ccc(OC(=O)c2ccc(/N=N/c3ccc(N4CCCC4)cc3)cc2)cc1
InChIInChI=1S/C25H23N3O4/c1-31-24(29)18-6-14-23(15-7-18)32-25(30)19-4-8-20(9-5-19)26-27-21-10-12-22(13-11-21)28-16-2-3-17-28/h4-15H,2-3,16-17H2,1H3/b27-26+
InChIKeyVBTVSROUSLQCST-CYYJNZCTSA-N
XLogP5.71
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.48
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 4-[(4-pyrrolidin-1-ylphenyl)diazenyl]benzoate?
The IUPAC name of (4-methoxycarbonylphenyl) 4-[(4-pyrrolidin-1-ylphenyl)diazenyl]benzoate (CID 145155722) is (4-methoxycarbonylphenyl) 4-[(4-pyrrolidin-1-ylphenyl)diazenyl]benzoate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 4-[(4-pyrrolidin-1-ylphenyl)diazenyl]benzoate?
The canonical SMILES for (4-methoxycarbonylphenyl) 4-[(4-pyrrolidin-1-ylphenyl)diazenyl]benzoate is COC(=O)c1ccc(OC(=O)c2ccc(/N=N/c3ccc(N4CCCC4)cc3)cc2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) 4-[(4-pyrrolidin-1-ylphenyl)diazenyl]benzoate?
The InChIKey is VBTVSROUSLQCST-CYYJNZCTSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-31-24(29)18-6-14-23(15-7-18)32-25(30)19-4-8-20(9-5-19)26-27-21-10-12-22(13-11-21)28-16-2-3-17-28/h4-15H,2-3,16-17H2,1H3/b27-26+.
What are the key properties of (4-methoxycarbonylphenyl) 4-[(4-pyrrolidin-1-ylphenyl)diazenyl]benzoate?
(4-methoxycarbonylphenyl) 4-[(4-pyrrolidin-1-ylphenyl)diazenyl]benzoate has a molecular weight of 429.48 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 4-[(4-pyrrolidin-1-ylphenyl)diazenyl]benzoate is sourced from PubChem (CID 145155722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).